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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15101
- Core Entity Id
- 19950
- Source Entity Count
- 1
- Preferred Name
- Coniferyl diangelate
- Name En
- Pubchem Id
- 5316044
- Smiles Canonical
- CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C(=CC)C)OC
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- XBXXXXXDBUJKFO-VJFCEBIRSA-N
- Inchi
- InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3/b9-8+,14-6-,15-7-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)OC
- Cas Id
- Ob Score
- 40.6986
- Mol Logp
- 4.0894
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4230
- Polar Surface Area
- 61.8300
- Molecular Volume
- 288.8000
- Alogp
- 4.9160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniferyl Diangelate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coniferyl diangelate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coniferyl diangelate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coniferyl diangelate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferyl diangelate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-2-methylbut-2-enoic acid [(E)-3-[3-methoxy-4-[(Z)-2-methyl-1-oxobut-2-enoxy]phenyl]prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methylbut-2-enoic acid [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTT3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229086
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229086
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
coniferyl diangelate
Role
alias
Source
TCMBank
Preferred
No
Name
红头草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG TOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malay Blumea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-2-methylbut-2-enoic acid [(E)-3-[3-methoxy-4-[(Z)-2-methyl-1-oxobut-2-enoxy]phenyl]prop-2-enyl] ester(Z)-2-methylbut-2-enoic acid [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl] esterAC1NSTT3CHEBI:229086[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxy-phenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate红头草HONG TOU CAOMalay Blumea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021366
Npass
NPC19011
Tcmid
3987
Tcmsp
MOL012189
Sym Map
SMIT01245
Pub Chem
5316044
Tcmbank
TCMBANKIN010067TCMBANKIN052119
Etcm Ingredient
Coniferyl diangelate
Itcmdb Generated
ITX-INGREDIENT-8DE430778721ITX-INGREDIENT-AA97637A35AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00385
Jx
2.6517
Jy
2.79259
Bic
0.79372
Cic
0.63999
Phi
8.70349
Sic
0.86218
Log D
4.916
Sc 0
25
Sc 1
25
Sc 2
32
Type
Other ingredients
Alog P
4.916
Chi 0
18.8196
Chi 1
11.9215
Chi 2
9.85327
In Ch I
InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3/b9-8+,14-6-,15-7-
Mol Wt
344.4070000000001
Pmi X
158.814
Energy
22.8
Sc 3 C
7
Sc 3 P
38
Smiles
CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C(=CC)C)OC
Zagreb
114
Chi 3 C
1.48026
Chi 3 P
8.19991
Chi V 0
15.2898
Chi V 1
7.922
Chi V 2
5.24402
Kappa 1
23.04
Kappa 2
12.3984
Kappa 3
8.04432
Mol Log P
4.089400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.296
Chi 3 Ch
0
Dipole X
0.64415
Dipole Y
0.19919
Dipole Z
-0.00018
Iac Mean
1.36803
In Ch Ikey
XBXXXXXDBUJKFO-VJFCEBIRSA-N
Is Chiral
0
Ob Score
40.6986496640.6986540.699
Suppress
0
Tcm Name
红头草
Admet Bbb
0.394
Chi V 3 C
0.58608
Chi V 3 P
3.52126
Es Sum D O
23.353
Es Sum T N
0
E Adj Equ
297.848
E Adj Mag
384
Hba Count
5
Hbd Count
0
Iac Total
67.0335
Jurs Rasa
0.83227
Jurs Rncg
0.17282
Jurs Rncs
2.92579
Jurs Rpcg
0.30675
Jurs Rpcs
2.96361
Jurs Rpsa
0.16772
Jurs Sasa
604.199
Jurs Tasa
502.858
Jurs Tpsa
101.342
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
106.984
Shadow Xz
55.6404
Shadow Yz
31.3493
Shadow Nu
5.68914
Tcm Name2
HONG TOU CAO
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/1597.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.67425
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
15.662
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7041
Kappa 2 Am
10.5094
Kappa 3 Am
6.58359
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.184
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.625
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.906
Es Sum Dss C
0.323
Es Sum S Ch3
8.44
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.597
Jurs Dpsa 3
53.5015
Jurs Fnsa 1
0.79013
Jurs Fnsa 2
-1.58442
Jurs Fnsa 3
-0.06969
Jurs Fpsa 1
0.20986
Jurs Fpsa 2
0.20053
Jurs Fpsa 3
0.01886
Jurs Pnsa 1
477.398
Jurs Pnsa 2
-957.302
Jurs Pnsa 3
-42.1008
Jurs Ppsa 1
126.801
Jurs Ppsa 3
11.4007
Jurs Wnsa 1
288.443
Jurs Wnsa 2
-578.401
Jurs Wnsa 3
-25.4372
Jurs Wpsa 1
76.6132
Jurs Wpsa 3
6.88832
Num Pi Bonds
0
Tcm Name En
Malay Blumea
Admet Psa 2 D
61.391
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.17
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.916
Admet Ext Ppb
3.52434
Drug Likeness
0.423
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
4
Es Count S Ch3
5
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
3.86576
Shadow Xyfrac
0.49392
Shadow Xzfrac
0.84536
Shadow Yzfrac
0.82341
Strain Energy
19.03
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
344.162
Molecular Sasa
595.521
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.3507
Shadow Ylength
11.1933
Shadow Zlength
3.40134
Admet Bbb Level
1
Isomeric Smiles
C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)OC
Molecular Savol
521.633
Molecule Weight
344.44
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.09847
Admet Solubility
-4.997
Canonical Smiles
CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C(=CC)C)OC
Herb Alias Names
CHEBI:229086[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
Minimized Energy
3.77
Molecular Weight
344.160
Molecular Volume
288.8
Molecular Weight
344.44
Molecule Formula
C20H24O5
Num Macro Chains
0
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.552
Admet Ext Hepatotoxic
-4.91663
Admet Unknown Alog P98
0
Molecular Surface Area
396.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
11.2918
Fda Maximum Daily Dose (Fdamdd)
0.125
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3206
Admet Ext Ppb Applicability#Mdpvalue
0.339977
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
11.4826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000012
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001195
Quantitative Estimate Of Drug Likeness（Qed）
0.423